methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate

C13H17ClFNO2 — CID 112654069

IUPACmethyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H17ClFNO2/c1-16(8-4-7-12(17)18-2)9-10-5-3-6-11(15)13(10)14/h3,5-6H,4,7-9H2,1-2H3
InChIKeyTWTUWXUAYQRWPS-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.86
Rot. Bonds6

About methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate

methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate (PubChem CID 112654069) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
PubChem CID112654069
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Namemethyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cccc(F)c1Cl
InChIInChI=1S/C13H17ClFNO2/c1-16(8-4-7-12(17)18-2)9-10-5-3-6-11(15)13(10)14/h3,5-6H,4,7-9H2,1-2H3
InChIKeyTWTUWXUAYQRWPS-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
methyl 2-[(2-chloro-3-fluorophenyl)methyl-ethylamino]acetate
CID 112550265
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440
4-[(2-chloro-3-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 112652712
methyl 4-(5-chloro-2-fluoro-N-methylanilino)butanoate
CID 115233388
methyl 4-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]butanoate
CID 62012884
methyl 4-[(3-chloro-1-benzothiophen-2-yl)methyl-methylamino]butanoate
CID 62012509
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate (CID 112654069) is methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cccc(F)c1Cl.
What is the InChIKey of methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate?
The InChIKey is TWTUWXUAYQRWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-16(8-4-7-12(17)18-2)9-10-5-3-6-11(15)13(10)14/h3,5-6H,4,7-9H2,1-2H3.
What are the key properties of methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate?
methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate has a molecular weight of 273.73 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 112654069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).